Results 191 to 200 of about 29,861 (222)
Current Topics in Medicinal Chemistry, 2002 AbstractFor Abstract see ChemInform Abstract in Full Text.
Cynthia Dias Selassie +2 more
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Mutagenicity: QSAR - quasi-QSAR - nano-QSAR
Mini-Reviews in Medicinal Chemistry, 2015Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral).
Alla Toropova, Andrey Toropov
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Bioorganic & Medicinal Chemistry, 2004
The prediction from structure of ADME (absorption, distribution, metabolism, elimination) of drug candidates is an important goal to achieve since it can considerably reduce the cost of drug development. Using our database of 10,700 QSAR, we are now reaching the point where we can make many useful comparisons that illustrate how ADME is a practical way
Suresh Babu Mekapati +3 more
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The prediction from structure of ADME (absorption, distribution, metabolism, elimination) of drug candidates is an important goal to achieve since it can considerably reduce the cost of drug development. Using our database of 10,700 QSAR, we are now reaching the point where we can make many useful comparisons that illustrate how ADME is a practical way
Suresh Babu Mekapati +3 more
openaire +3 more sources
Journal of Chemical Information and Modeling, 2008
A range of good quality, local QSARs for mutagenicity and carcinogenicity have been assessed and challenged for their predictivity in respect to real external test sets (i.e., chemicals never considered by the authors while developing their models). The QSARs for potency (applicable only to toxic chemicals) generated predictions 30-70% correct, whereas
Romualdo Benigni, Cecilia Bossa
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A range of good quality, local QSARs for mutagenicity and carcinogenicity have been assessed and challenged for their predictivity in respect to real external test sets (i.e., chemicals never considered by the authors while developing their models). The QSARs for potency (applicable only to toxic chemicals) generated predictions 30-70% correct, whereas
Romualdo Benigni, Cecilia Bossa
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Science of The Total Environment, 1991
Abstract The effect of 64 priority pollutants on the growth of Lactuca sativa in nutrient solution was determined, and quantitative structure-activity relationships (QSARs) were established relating EC 50 values with octanol/water partition coefficients (log K ow ) of the test chemicals.
Hulzebos, EM +4 more
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Abstract The effect of 64 priority pollutants on the growth of Lactuca sativa in nutrient solution was determined, and quantitative structure-activity relationships (QSARs) were established relating EC 50 values with octanol/water partition coefficients (log K ow ) of the test chemicals.
Hulzebos, EM +4 more
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LQTA-QSAR: A New 4D-QSAR Methodology
Journal of Chemical Information and Modeling, 2009A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each ...
Euzébio Guimarães Barbosa +3 more
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International Journal of Quantum Chemistry, 2009
A novel approach to quantitative structure-activity relationships (QSAR) is proposed. It is based on the molecular descriptor named the stereo-identification (SID) number. The applicability of this approach to QSAR studies is tested on aquatic toxicities of phenols against fathead minnows (Phimephales promelas). Our approach reproduced successfully the
Nenad Trinajstić +2 more
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A novel approach to quantitative structure-activity relationships (QSAR) is proposed. It is based on the molecular descriptor named the stereo-identification (SID) number. The applicability of this approach to QSAR studies is tested on aquatic toxicities of phenols against fathead minnows (Phimephales promelas). Our approach reproduced successfully the
Nenad Trinajstić +2 more
openaire +4 more sources
2021
In recent years, constant increase in the performance of computer-based tools and several mathematical algorithms to solve chemistry-related problems. In recent years, screening of potent lead molecules using computational approaches has been gaining more attention as alternate approaches for high-throughput screening. Several cheminformatics tools are
Sanjeev Kumar Singh +2 more
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In recent years, constant increase in the performance of computer-based tools and several mathematical algorithms to solve chemistry-related problems. In recent years, screening of potent lead molecules using computational approaches has been gaining more attention as alternate approaches for high-throughput screening. Several cheminformatics tools are
Sanjeev Kumar Singh +2 more
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Drug Metabolism Reviews, 2004
The cytochrome P450 class of enzymes is an extremely important and complex group. It has a significant place in ADME (adsorption, distribution, metabolism, elimination) that those developing new dr...
Rajeshwar P. Verma +3 more
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The cytochrome P450 class of enzymes is an extremely important and complex group. It has a significant place in ADME (adsorption, distribution, metabolism, elimination) that those developing new dr...
Rajeshwar P. Verma +3 more
openaire +2 more sources